CID 102157747

3-(1,3-benzodioxol-5-yl)-7-[(2s,3r,4s,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxychromen-4-one

Structural Information

Molecular Formula
C29H32O16
SMILES
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C29H32O16/c1-38-16-5-12-15(39-9-13(21(12)32)11-2-3-14-17(4-11)41-10-40-14)6-18(16)42-29-26(37)27(23(34)20(8-31)44-29)45-28-25(36)24(35)22(33)19(7-30)43-28/h2-6,9,19-20,22-31,33-37H,7-8,10H2,1H3/t19-,20-,22-,23-,24+,25-,26-,27+,28+,29-/m1/s1
InChIKey
SPYSWCKQXSPVLD-NCGRWFEPSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.169 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.17628 247.3
[M+Na]+ 659.15822 249.1
[M-H]- 635.16172 243.2
[M+NH4]+ 654.20282 248.7
[M+K]+ 675.13216 252.1
[M+H-H2O]+ 619.16626 244.0
[M+HCOO]- 681.16720 250.3
[M+CH3COO]- 695.18285 254.0
[M+Na-2H]- 657.14367 266.8
[M]+ 636.16845 256.0
[M]- 636.16955 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.